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PUBCHEM-ZINC06078157

 MMsINC code: MMs03531046
Type: Neutral
Formula: C21H26N4O3
SMILES:   O(CCNC(=O)\C(=C/c1c2c(n(c1)CC(=O)N(CC)CC)cccc2)\C#N)C
InChI:   InChI=1/C21H26N4O3/c1-4-24(5-2)20(26)15-25-14-17(18-8-6-7-9-19(18)25)12-16(13-22)21(27)23-10-11-28-3/h6-9,12,14H,4-5,10-11,15H2,1-3H3,(H,23,27)/b16-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.464 g/mol  logS: -3.47134  SlogP: 2.44568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771122  Sterimol/B1: 4.34124  Sterimol/B2: 4.41027  Sterimol/B3: 4.99175
  Sterimol/B4: 8.24612  Sterimol/L: 18.7553 
 
 Surface and Volume Properties
  Accessible surface: 706.634  Positive charged surface: 488.343  Negative charged surface: 213.182  Volume: 385.5
  Hydrophobic surface: 533.231  Hydrophilic surface: 173.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.